Crystallography Open Database

Information card for entry 1552754

Preview

Coordinates	1552754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al B3 Cs F O6
Calculated formula	Al B3 Cs F O6
Title of publication	CsAlB3O6F: a beryllium-free deep-ultraviolet nonlinear optical material with enhanced thermal stability
Authors of publication	Liu, Hongkun; Wang, Ying; Zhang, Bingbing; Yang, Zhihua; Pan, Shilie
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	694 - 698
a	8.064 ± 0.003 Å
b	11.97 ± 0.004 Å
c	7.036 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	679.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257428 (current)	2020-10-06	cif/ Updating files of 1552754 Original log message: Adding full bibliography for 1552754.cif.	1552754.cif
247652	2020-02-04	cif/ Updating files of 1552754 Original log message: Adding full bibliography for 1552754.cif.	1552754.cif
223391	2019-11-06	cif/ Adding structures of 1552754 via cif-deposit CGI script.	1552754.cif